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Substance Name: Cyclohexanecarboxylic acid, 4-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-, trans- (9CI)
RN: 42558-94-1
InChIKey: VGKZBAMIYUHSMU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H16-Cl-N3-O4

Molecular Weight

  • 277.706
 
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Names and Synonyms

Synonyms

  • NSC 153175
  • trans-4-(3-(2-Chloroethyl)-3-nitrosoureido)cyclohexanecarboxylic acid
  • Urea, 3-(4-carboxycyclohexyl)-1-(2-chloroethyl)-1-nitroso-, (E)-

Systematic Names

  • Cyclohexanecarboxylic acid, 4-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-, trans- (9CI)
  • Cyclohexanecarboxylic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-, (E)-

Registry Numbers

CAS Registry Number

  • 42558-94-1

System Generated Number

  • 0042558941

Structure Descriptors

InChI

1S/C10H16ClN3O4/c11-5-6-14(13-18)10(17)12-8-3-1-7(2-4-8)9(15)16/h7-8H,1-6H2,(H,12,17)(H,15,16)

InChIKey

VGKZBAMIYUHSMU-UHFFFAOYSA-N

Smiles

C(N(N=O)CCCl)(NC1CCC(C(=O)O)CC1)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 28470ug/kg (28.47mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.53 (none)   EXP
Water Solubility 815 mg/L 25 EST
Vapor Pressure 3.02E-08 mm Hg 25 EST
Henry's Law Constant 1.38E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.32E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.